Cyclohexanone
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.02982 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Cyclohexanone | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 8 | 9 | 12 | 13 | 14 | 15 | 16 | 17 | 10 | 11 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 1.708 | -13.0 | 5.517 | 5.517 | 0 | 0 | 0 | 0 | 5.517 | 5.517 |
| 9 | 0 | 1.708 | 5.517 | 5.517 | 0 | 0 | 0 | 0 | 5.517 | 5.517 |
| 12 | 0 | 0 | 1.856 | -13.0 | 0 | 0 | 7.181 | 7.181 | 0 | 0 |
| 13 | 0 | 0 | 0 | 1.856 | 0 | 0 | 7.181 | 7.181 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 2.379 | -14.0 | 0 | 0 | 6.821 | 6.821 |
| 15 | 0 | 0 | 0 | 0 | 0 | 2.379 | 0 | 0 | 6.821 | 6.821 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 2.379 | -14.0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.379 | 0 | 0 |
| 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.856 | -13.0 |
| 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.856 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.66697 | 0.00339225 | standard |
| 1.68511 | 0.0668285 | standard |
| 1.69602 | 0.25818 | standard |
| 1.70703 | 0.415856 | standard |
| 1.71798 | 0.308885 | standard |
| 1.7286 | 0.0964826 | standard |
| 1.74235 | 0.00868213 | standard |
| 1.83094 | 0.12334 | standard |
| 1.84223 | 0.290731 | standard |
| 1.84559 | 0.330175 | standard |
| 1.85673 | 0.482388 | standard |
| 1.86809 | 0.220101 | standard |
| 1.87144 | 0.262545 | standard |
| 1.8825 | 0.10469 | standard |
| 2.36612 | 0.457911 | standard |
| 2.37917 | 1.0 | standard |
| 2.39223 | 0.457907 | standard |
| 1.10468 | 0.00400312 | standard |
| 1.23303 | 0.00486313 | standard |
| 1.27964 | 0.00566012 | standard |
| 1.61936 | 0.290643 | standard |
| 1.6696 | 0.320894 | standard |
| 1.71661 | 0.380544 | standard |
| 1.79941 | 1.0 | standard |
| 1.99121 | 0.282055 | standard |
| 2.03465 | 0.257558 | standard |
| 2.21612 | 0.453069 | standard |
| 2.37913 | 0.944098 | standard |
| 2.5423 | 0.431067 | standard |
| 1.3099 | 0.00379313 | standard |
| 1.36356 | 0.00370213 | standard |
| 1.38954 | 0.00404413 | standard |
| 1.43031 | 0.00550412 | standard |
| 1.47345 | 0.0158321 | standard |
| 1.53624 | 0.0423431 | standard |
| 1.57539 | 0.075826 | standard |
| 1.63042 | 0.158622 | standard |
| 1.70886 | 0.405179 | standard |
| 1.73201 | 0.409024 | standard |
| 1.76956 | 0.559635 | standard |
| 1.80484 | 0.787908 | standard |
| 1.8534 | 0.529312 | standard |
| 1.93064 | 0.247565 | standard |
| 1.97831 | 0.238643 | standard |
| 2.27039 | 0.461375 | standard |
| 2.37917 | 1.0 | standard |
| 2.48793 | 0.458471 | standard |
| 1.41374 | 0.00344712 | standard |
| 1.45669 | 0.00350712 | standard |
| 1.53505 | 0.0164181 | standard |
| 1.614 | 0.0877055 | standard |
| 1.65898 | 0.147442 | standard |
| 1.70863 | 0.351126 | standard |
| 1.76026 | 0.563397 | standard |
| 1.81218 | 0.624903 | standard |
| 1.85554 | 0.516426 | standard |
| 1.90523 | 0.240914 | standard |
| 1.94894 | 0.238151 | standard |
| 1.99851 | 0.07447 | standard |
| 2.08077 | 0.0204251 | standard |
| 2.2976 | 0.459303 | standard |
| 2.37917 | 1.0 | standard |
| 2.46074 | 0.458315 | standard |
| 1.44786 | 0.00332412 | standard |
| 1.48714 | 0.00343913 | standard |
| 1.52573 | 0.00533112 | standard |
| 1.55598 | 0.0173781 | standard |
| 1.5895 | 0.0385451 | standard |
| 1.62583 | 0.0960542 | standard |
| 1.67042 | 0.150546 | standard |
| 1.70654 | 0.287226 | standard |
| 1.75296 | 0.423763 | standard |
| 1.7743 | 0.42882 | standard |
| 1.81538 | 0.574023 | standard |
| 1.85631 | 0.500322 | standard |
| 1.89718 | 0.237256 | standard |
| 1.93907 | 0.241813 | standard |
| 1.97934 | 0.075419 | standard |
| 2.30666 | 0.458923 | standard |
| 2.37917 | 1.0 | standard |
| 2.45168 | 0.458252 | standard |
| 1.47544 | 0.00323212 | standard |
| 1.51115 | 0.00337713 | standard |
| 1.54765 | 0.00576613 | standard |
| 1.57264 | 0.0184131 | standard |
| 1.60143 | 0.0413881 | standard |
| 1.63546 | 0.106935 | standard |
| 1.65786 | 0.120424 | standard |
| 1.67789 | 0.160807 | standard |
| 1.70604 | 0.264062 | standard |
| 1.74755 | 0.436279 | standard |
| 1.78309 | 0.40821 | standard |
| 1.81812 | 0.542096 | standard |
| 1.85661 | 0.493546 | standard |
| 1.891 | 0.232205 | standard |
| 1.931 | 0.243235 | standard |
| 1.96274 | 0.0740121 | standard |
| 2.31392 | 0.458678 | standard |
| 2.37917 | 1.0 | standard |
| 2.44443 | 0.4582 | standard |
| 1.59774 | 0.00297013 | standard |
| 1.65388 | 0.0433842 | standard |
| 1.67647 | 0.163329 | standard |
| 1.70534 | 0.295354 | standard |
| 1.73194 | 0.265865 | standard |
| 1.7519 | 0.103265 | standard |
| 1.7583 | 0.104758 | standard |
| 1.79569 | 0.139617 | standard |
| 1.832 | 0.391268 | standard |
| 1.85736 | 0.449701 | standard |
| 1.89427 | 0.243852 | standard |
| 1.92032 | 0.0820844 | standard |
| 2.34655 | 0.458042 | standard |
| 2.37917 | 1.0 | standard |
| 2.4118 | 0.457987 | standard |
| 1.63691 | 0.00310812 | standard |
| 1.67089 | 0.05218 | standard |
| 1.68787 | 0.211631 | standard |
| 1.70613 | 0.355996 | standard |
| 1.72443 | 0.278531 | standard |
| 1.74032 | 0.094388 | standard |
| 1.74217 | 0.0937817 | standard |
| 1.76437 | 0.0130704 | standard |
| 1.81482 | 0.125391 | standard |
| 1.83909 | 0.356868 | standard |
| 1.85713 | 0.462577 | standard |
| 1.88155 | 0.252551 | standard |
| 1.89986 | 0.0923774 | standard |
| 2.35742 | 0.457952 | standard |
| 2.37917 | 1.0 | standard |
| 2.40093 | 0.457936 | standard |
| 1.65581 | 0.003248 | standard |
| 1.67963 | 0.0600795 | standard |
| 1.69301 | 0.240643 | standard |
| 1.7067 | 0.392261 | standard |
| 1.72043 | 0.295805 | standard |
| 1.73346 | 0.0954762 | standard |
| 1.75091 | 0.00987204 | standard |
| 1.82476 | 0.124057 | standard |
| 1.83904 | 0.294035 | standard |
| 1.84304 | 0.342295 | standard |
| 1.85691 | 0.476095 | standard |
| 1.87139 | 0.208902 | standard |
| 1.87525 | 0.258768 | standard |
| 1.88908 | 0.100447 | standard |
| 2.36286 | 0.457924 | standard |
| 2.37917 | 1.0 | standard |
| 2.39549 | 0.457917 | standard |
| 1.66697 | 0.00338412 | standard |
| 1.68511 | 0.0667106 | standard |
| 1.69603 | 0.258623 | standard |
| 1.70703 | 0.415344 | standard |
| 1.71798 | 0.309077 | standard |
| 1.7286 | 0.0964126 | standard |
| 1.74235 | 0.00867612 | standard |
| 1.83094 | 0.123281 | standard |
| 1.84224 | 0.291087 | standard |
| 1.84559 | 0.331053 | standard |
| 1.85673 | 0.482324 | standard |
| 1.86808 | 0.220932 | standard |
| 1.87144 | 0.262278 | standard |
| 1.8825 | 0.105095 | standard |
| 2.36612 | 0.457911 | standard |
| 2.37917 | 1.0 | standard |
| 2.39223 | 0.457907 | standard |
| 1.67416 | 0.003495 | standard |
| 1.68889 | 0.0705568 | standard |
| 1.69801 | 0.272748 | standard |
| 1.7072 | 0.430465 | standard |
| 1.71634 | 0.315343 | standard |
| 1.72532 | 0.0973572 | standard |
| 1.83507 | 0.123717 | standard |
| 1.84449 | 0.288853 | standard |
| 1.84731 | 0.326201 | standard |
| 1.85662 | 0.485759 | standard |
| 1.86599 | 0.23065 | standard |
| 1.86888 | 0.264358 | standard |
| 1.87811 | 0.10859 | standard |
| 2.3683 | 0.457904 | standard |
| 2.37917 | 1.0 | standard |
| 2.39005 | 0.457902 | standard |
| 1.67937 | 0.00361513 | standard |
| 1.6916 | 0.0751908 | standard |
| 1.69942 | 0.283101 | standard |
| 1.70731 | 0.441741 | standard |
| 1.71513 | 0.320723 | standard |
| 1.72291 | 0.0977386 | standard |
| 1.83805 | 0.123667 | standard |
| 1.84611 | 0.287997 | standard |
| 1.84855 | 0.321182 | standard |
| 1.85654 | 0.489032 | standard |
| 1.86457 | 0.238526 | standard |
| 1.86706 | 0.26705 | standard |
| 1.87499 | 0.110889 | standard |
| 2.36985 | 0.4579 | standard |
| 2.37917 | 1.0 | standard |
| 2.3885 | 0.457899 | standard |
| 1.68135 | 0.00364213 | standard |
| 1.69263 | 0.076228 | standard |
| 1.70002 | 0.284353 | standard |
| 1.70735 | 0.447599 | standard |
| 1.71465 | 0.321213 | standard |
| 1.72187 | 0.0979293 | standard |
| 1.83925 | 0.124402 | standard |
| 1.84679 | 0.287241 | standard |
| 1.84906 | 0.321389 | standard |
| 1.85653 | 0.488287 | standard |
| 1.86399 | 0.241805 | standard |
| 1.86635 | 0.266495 | standard |
| 1.87374 | 0.112295 | standard |
| 2.37047 | 0.457899 | standard |
| 2.37917 | 1.0 | standard |
| 2.38788 | 0.457898 | standard |
| 1.69362 | 0.076615 | standard |
| 1.70049 | 0.289863 | standard |
| 1.70738 | 0.450457 | standard |
| 1.71422 | 0.32397 | standard |
| 1.72103 | 0.0981468 | standard |
| 1.84032 | 0.123987 | standard |
| 1.84736 | 0.286246 | standard |
| 1.84951 | 0.318154 | standard |
| 1.8565 | 0.489026 | standard |
| 1.86351 | 0.244629 | standard |
| 1.8657 | 0.267717 | standard |
| 1.87265 | 0.112982 | standard |
| 2.37102 | 0.457899 | standard |
| 2.37917 | 1.0 | standard |
| 2.38733 | 0.457898 | standard |
| 1.69519 | 0.0794342 | standard |
| 1.70129 | 0.294402 | standard |
| 1.70743 | 0.456308 | standard |
| 1.71351 | 0.328274 | standard |
| 1.7196 | 0.0975149 | standard |
| 1.84207 | 0.123157 | standard |
| 1.84834 | 0.285592 | standard |
| 1.85024 | 0.313569 | standard |
| 1.85647 | 0.489865 | standard |
| 1.8627 | 0.247779 | standard |
| 1.86465 | 0.268798 | standard |
| 1.87083 | 0.113447 | standard |
| 2.37192 | 0.457896 | standard |
| 2.37917 | 1.0 | standard |
| 2.38643 | 0.457896 | standard |
| 1.69588 | 0.079685 | standard |
| 1.70165 | 0.298801 | standard |
| 1.70743 | 0.457223 | standard |
| 1.71322 | 0.328237 | standard |
| 1.71896 | 0.0983337 | standard |
| 1.8428 | 0.12367 | standard |
| 1.84875 | 0.285339 | standard |
| 1.85055 | 0.313926 | standard |
| 1.85646 | 0.489534 | standard |
| 1.86233 | 0.250415 | standard |
| 1.86421 | 0.268397 | standard |
| 1.87005 | 0.114668 | standard |
| 2.37231 | 0.457897 | standard |
| 2.37917 | 1.0 | standard |
| 2.38604 | 0.457897 | standard |
| 1.69642 | 0.0809331 | standard |
| 1.70195 | 0.300935 | standard |
| 1.70747 | 0.460947 | standard |
| 1.71293 | 0.329246 | standard |
| 1.71847 | 0.0973883 | standard |
| 1.84347 | 0.123537 | standard |
| 1.84914 | 0.285069 | standard |
| 1.85083 | 0.313059 | standard |
| 1.85646 | 0.488743 | standard |
| 1.86203 | 0.250611 | standard |
| 1.86382 | 0.267992 | standard |
| 1.86936 | 0.114522 | standard |
| 2.37265 | 0.457895 | standard |
| 2.37917 | 1.0 | standard |
| 2.3857 | 0.457894 | standard |
| 1.69745 | 0.0826427 | standard |
| 1.70247 | 0.30475 | standard |
| 1.70751 | 0.464919 | standard |
| 1.71245 | 0.330716 | standard |
| 1.71747 | 0.0961474 | standard |
| 1.84464 | 0.123292 | standard |
| 1.84976 | 0.283968 | standard |
| 1.85132 | 0.309428 | standard |
| 1.85642 | 0.490111 | standard |
| 1.86152 | 0.253732 | standard |
| 1.86311 | 0.270034 | standard |
| 1.86818 | 0.114693 | standard |
| 2.37324 | 0.457894 | standard |
| 2.37917 | 1.0 | standard |
| 2.38511 | 0.457894 | standard |
| 1.69908 | 0.0850617 | standard |
| 1.70332 | 0.312185 | standard |
| 1.70752 | 0.469315 | standard |
| 1.71175 | 0.334322 | standard |
| 1.71599 | 0.0974185 | standard |
| 1.84643 | 0.123557 | standard |
| 1.85078 | 0.282096 | standard |
| 1.85209 | 0.306872 | standard |
| 1.85642 | 0.488634 | standard |
| 1.8607 | 0.257968 | standard |
| 1.86208 | 0.269617 | standard |
| 1.86635 | 0.115703 | standard |
| 2.37416 | 0.457896 | standard |
| 2.37917 | 1.0 | standard |
| 2.38419 | 0.457896 | standard |